二氮化锇电子结构和热力学性质的第一性原理计算

Electronic Structure and Thermodynamic Properties of OsN_2 from First-principles Study

文中运用密度泛函理论GGA近似方法,计算了零温零压下莹石结构和黄铁矿结构的电子结构,分析得到这两种结构的中形成了比较强的共价键.通过运用EOS模拟能量体积曲线得到,热容、热膨胀系数以及体积随着压强的变化关系.

The density of states （DOS） of OsN 2 in C1 and C2 under zero temperature and zero pressure is calculated from the density of functional theory （DFT） with GGA approximation. It indicates that the covalent bond exists in the structures. The relation of heat capacity, coefficient of thevolume with pressure is obtained from equation of states （EOS） by fitting the energ